2H-Imidazole-2-thio...

2H-Imidazole-2-thione,1,5-dihydro-4,5-diphenyl-(CAS No. 5471-43-2)

2H-Imidazole-2-thione,1,5-dihydro-4,5-diphenyl-(CAS No. 5471-43-2)

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2H-Imidazole-2-thione,1,5-dihydro-4,5-diphenyl- 5471-43-2 98%

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Details:

Identification and Related Records
【Name】
2H-Imidazole-2-thione,1,5-dihydro-4,5-diphenyl-
【CAS Registry number】
5471-43-2
【Synonyms】
NSC 26655
【Molecular Formula】
C15H12 N2 S (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C19H12ClNO2/c20-13-5-8-17(22)12(9-13)11-21-14-6-7-16-15-3-1-2-4-18(15)23-19(16)10-14/h1-11,21H/b12-11+
【Canonical SMILES】
C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)NC=C4C=C(C=CC4=O)Cl
【Isomers smiles】
C1=CC=C2C(=C1)C3=C(O2)C=C(C=C3)N/C=C/4\C=C(C=CC4=O)Cl
【MOL File】
5471-43-2.mol
Chemical and Physical Properties
【Density】
1.22g/cm3
【Boiling Point】
392.8°Cat760mmHg
【Refractive Index】
1.732
【Flash Point】
191.4°C
【Computed Properties】
Molecular Weight:321.75708 [g/mol]
Molecular Formula:C19H12ClNO2
XLogP3-AA:4.9
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:2
Tautomer Count:4
Exact Mass:321.055656
MonoIsotopic Mass:321.055656
Topological Polar Surface Area:42.2
Heavy Atom Count:23
Formal Charge:0
Complexity:580
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:1
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:4
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:14

 

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